2025年3月12日 · CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc.

Getting CASTEP Academic use. The CASTEP Developers' Group (CDG) and Cambridge Enterprise are excited to announce a cost-free worldwide source code licence to CASTEP and NMR CASTEP for academic use. The CDG looks forward to welcoming a global community of CASTEP users and developers.

2025年1月30日 · The CASTEP developers are pleased to annouce the release of CASTEP v25.1.1. Licenced users can download the source code from the STFC licence site …

2025年3月12日 · A new release of CASTEP, version 25.1.2 is now available. This bug fix release improves performance and addresses reported issues since the release of 25.1.1. Licenced users can download the source code from the STFC licence site https://licences.stfc.ac.uk/product/castep .

CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. It uses the robust methods of a plane-wave basis set and pseudopotentials.

Using CASTEP. For the Dassault Systèmes BIOVIA (Materials Studio) documentation for CASTEP see HTML documentation and a downloadable pdf user guide. For the CASTEP …

A guide to exchange-correlation functionals Albert Bartók-Pártay Science & Technology Facilities Council Rutherford Appleton Laboratory CASTEP Training Workshop 2019

CASTEP can calculate the optimal arrangement of atoms in a structure, a process called 'geometry optimisation', and can also simulate the dynamical properties of a system using different forms of 'molecular dynamics' (MD).

CASTEP can compute vibrational (phonon) modes for metals and insulators using either of density functional perturbation theory (DFPT) or finite displacements in conjunction with supercells.

The code is developed by the Castep Developers Group (CDG) who are all UK based academics. Current CDG members are: Matthew Segall - Main author of the code specification, and responsible for all the low-level communications and basis set coding. Also the population analysis algorithms.